👋Hi @LatinXChem, presenting our work🖥️‘IGMPlot: A More Comprehensive Toolkit for Better Understanding the Structure and Reactivity of Complex Chemical Systems’🧬🧪⚗️⚛️at #LatinXChem24 #LatinXChemComp #Comp022 #CompChem #Chemistry #ElectronDensity #Descriptor #IGMPlot #ELF #DFT

Opportunity for computational scientist focussing on #peptide therapeutic discovery at Genentech (South San Francisco CA USA) ref: 202605-112433 #CompChem #cheminformatics #ML #ChemJobs careers.gene.com/us/en/job/2…

Opportunity in 3D molecular modelling at Optibrium (UK) #CompChem #cheminformatics #UKChemJobs #ChemJobs optibrium.com/jobs/senior-or…

📢 We are hiring PhD students in the Data-Driven Materials Design group at @Leibniz_INM / @Saar_Uni / @DFKI in Saarbrücken, Germany. Apply here: leibniz-inm.softgarden.io/jo… #machinelearning #ai4science #compchem

Very sad that Ken Wiberg passed yesterday at age 98. He was a wonderful scientist, colleague and leader in physical organic chemistry. His theory-driven synthesis of [1.1.1]propellane is a classic and inspiration for the use of strain in many contexts.

Opportunity for chemical biology facilities manager at Imperial College (London UK) ref: NAT02201 | closing: 03-Jun-2026 #ChemBiol #UKChemJobs #ChemJobs imperial.ac.uk/jobs/search-j…

Joint JCIM & JCTC @JCIM_JCTC editorial: Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry. #compchem pubs.acs.org/doi/10.1021/acs…

Just published! @ampendas and I explored how NQEs impact real-space chemical bonding indicators. Spoiler: they do change much more than (at least me) expected! #Chembond #compchem Specially dedicated to a friend and co-worker who left us too early 🕊️ pubs.aip.org/aip/jcp/article…

The latest release of Skala is out! Accuracy largely improved beyond hybrids at semilocal cost! #compchem

#Simplifier enfin la vie de nos élus locaux, c’est le sens du combat que je mène depuis plusieurs années. En 2024, j’ai remis un rapport au Gouvernement avec une #ambition claire : mettre fin à l’inflation normative qui étouffe nos collectivités et, plus largement, l’action publique locale. Trop de règles, trop de complexité, trop de temps perdu et d’argent gaspillé, au détriment du service rendu aux citoyens. Le projet de loi présenté en Conseil des ministres s’inscrit dans le droit fil de ce travail. 👉 Plus de 100 mesures de simplification issues largement de ce rapport 👉 Des #allègements concrets pour le fonctionnement des conseils municipaux et intercommunaux 👉 Une gestion des ressources humaines #facilitée 👉 Des démarches #simplifiées pour les usagers dans des domaines du quotidien 👉 Un rôle #renforcé du Conseil national d’évaluation des normes pour éviter de recréer de la complexité demain Ce texte n’est pas une réforme technocratique de plus. C’est la traduction d’un #constat de terrain, partagé avec des centaines d’élus : nous avons besoin de liberté pour agir, pas de contraintes supplémentaires. Je me réjouis que ce travail engagé en 2024 trouve aujourd’hui une traduction législative. C’est une étape importante, mais il faudra aller plus loin pour libérer pleinement l’action locale. La simplification n’est pas un luxe. C’est une condition de l’efficacité publique. 🔗 elysee.fr/emmanuel-macron/20… #RapportRavignon

Thrilled to be attending UPenn soon to participate in the PCTC26 conference PCTC.regfox.com/pctc26

#PostDoc opportunity in discovery of chemical probes at UCL (London UK) ref: B02-10376 | duration: 2 years | closing: 10-May-2026 #ChemBiol #PostDocJobs ucl.ac.uk/work-at-ucl/search…

🚨 AIMNet2 MLIP models are now available on @huggingface 😊 Check it out: huggingface.co/isayevlab and updated documentation: isayevlab.github.io/aimnetce… #compchem

[1/3] Protein folding worked with ~250K PDB structures because the problem is degenerate. Most problems in nature aren't. Scaling laws hold broadly but the data doesn't exist yet. That's the infrastructure problem nobody is solving at scale. Evidence links in thread 🧵

Synergistic Quaternary Polymerization Strategy for Highly Efficient and Reproducibility Polymer Solar Cells doi.org/10.1002/agt2.70252

Our #webinar on the AQUA-DUCT solvent-tracking software is tomorrow! 🗓️ 24 March 2026, 15:00 CET ✍️ bioexcel.eu/igfo Join us! #ComputerSimulation #biomolecules #structure #compchem #drugdiscovery

#compchem Despite #AI, characterizing dynamic interactions in realistic biological environments remains a massive computational bottleneck in modern #drugdiscovery. This perspective identifies the integration of #HPC, #machinelearning & #QuantumComputing as a definitive strategy to adress this issue. 🔬 𝐂𝐨𝐫𝐞 𝐒𝐜𝐢𝐞𝐧𝐭𝐢𝐟𝐢𝐜 𝐂𝐨𝐧𝐭𝐫𝐢𝐛𝐮𝐭𝐢𝐨𝐧𝐬 ▸𝐅𝐞𝐍𝐍𝐢𝐱-𝐁𝐢𝐨𝐥 𝐅𝐨𝐮𝐧𝐝𝐚𝐭𝐢𝐨𝐧 𝐌𝐨𝐝𝐞𝐥: A family of Machine Learning models engineered for high-speed, reactive atomistic #moleculardynamics simulations, achieving quantum-level precision with #GPU-accelerated scalability. ▸𝐇𝐢𝐠𝐡-𝐀𝐜𝐜𝐮𝐫𝐚𝐜𝐲 𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐀𝐥𝐠𝐨𝐫𝐢𝐭𝐡𝐦𝐬: we introduce new approaches to extent the 𝐈𝐠𝐧𝐢𝐬 quantum chemistry database used for FeNNix-Bio: from improved VQE for #NISQ to innovative #FTQC building blocks. Our hybrid methodology utilizes a classical embedding "shortcut" to reach the Complete-Basis-Set limit (CBS). Using less qubits, we achieve chemical accuracy that would typically require 300 qubits, up to a 10-fold reduction in resource overhead. ▸𝐁𝐫𝐢𝐝𝐠𝐢𝐧𝐠 𝐭𝐡𝐞 𝐓𝐢𝐦𝐞𝐬𝐜𝐚𝐥𝐞 𝐆𝐚𝐩: 𝐂𝐥𝐚𝐬𝐬𝐢𝐜𝐚𝐥 𝐄𝐧𝐡𝐚𝐧𝐜𝐞𝐝 𝐒𝐚𝐦𝐩𝐥𝐢𝐧𝐠. We introduce accelerators for drug binding in proteins: Lambda-ABF-OPES & Dual-LAO for absolute/relative free energies of binding, provide up to a 30-fold speedup over standard protocols. 𝐐𝐮𝐚𝐧𝐭𝐮𝐦-𝐄𝐧𝐡𝐚𝐧𝐜𝐞𝐝 𝐒𝐭𝐚𝐭𝐢𝐬𝐭𝐢𝐜𝐚𝐥 𝐌𝐞𝐜𝐡𝐚𝐧𝐢𝐜𝐬. We leverage quadratic speedups for sampling & highlight an experimental milestone: the realization of quantum Markov Chain Monte Carlo on Quantinuum’s H2/Helios #QPU. ▸📷 𝐓𝐡𝐞 𝐇𝐲𝐩𝐞𝐫𝐢𝐨𝐧 𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐏𝐥𝐚𝐭𝐟𝐨𝐫𝐦 Our GPU-accelerated emulator/orchestrator enables custom kernels, specifically engineered for efficient sparse matrix–sparse vector multiplication & use of NVIDIA cuTensor for: - 𝐒𝐮𝐩𝐞𝐫 𝐅𝐚𝐬𝐭 𝐄𝐱𝐚𝐜𝐭 𝐒𝐭𝐚𝐭𝐞-𝐕𝐞𝐜𝐭𝐨𝐫 & 𝐌𝐚𝐭𝐫𝐢𝐱 𝐏𝐫𝐨𝐝𝐮𝐜𝐭 𝐒𝐭𝐚𝐭𝐞𝐬 (𝐌𝐏𝐒) 𝐄𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧: 30 logical qubits & 10,000 CNOT gates on GPUs enabling to efficiently trigger VQE/QPE at full accuracy. - 𝐇𝐚𝐫𝐝𝐰𝐚𝐫𝐞-𝐀𝐠𝐧𝐨𝐬𝐭𝐢𝐜 𝐐𝐏𝐔 𝐎𝐫𝐜𝐡𝐞𝐬𝐭𝐫𝐚𝐭𝐢𝐨𝐧: real-life benchmarks across IBM Heron, Quantinuum H2/Helios, IonQ Aria/Forte & Pasqal technologies. Thanks to all co-authors including those on X: @Narjes_Ansari @ChemCesar @loco_daniele @FefeAviat @blazhynska66497 @Dr_DiataTraore @NicolaiGouraud @Thomas__Ple

GPU accelerated density fitting CASSCF from Ruiyan @mtzlab published at @JCIM_JCTC. Time for high-throughput, high-accuracy multireference simulations of ground and excited states! Was a privilege to contribute. #compchem pubs.acs.org/doi/10.1021/acs…

#VISTAtalks on #CompChem Wed 25 Mar, 10:00 Buffalo / 15:00 Paris / 22:00 Beijing * Tronci, Univ Surrey: Koopmon traject in nonadiabatic quantum-classical dynamics * Ghosh, Texas A&M Univ: mixed quantum-classical approach for dynamics of exciton-polaritons quantum-dynamics-hub.github.…

#compchem #machinelearning #quantumcomputing New preprint: "The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery". @qubit_pharma arxiv.org/abs/2603.17790

Registration is open for the @ccpbiosim Annual Conference, 6-8 July, Bristol, UK! See: ccpbiosim.ac.uk/bristol2026 Delighted to be hosting the conference @BristolUni, with the theme "Biomolecular simulation across scales, for understanding and design" #compchem #compbio #biodesign